methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate

C29H31F3N4O3S — CID 53244765

About methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate

methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate (PubChem CID 53244765) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
• PubChem CID: 53244765
• Molecular Formula: C29H31F3N4O3S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.21
• IUPAC Name: methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1cc2cccc(C3=CCN(C(=O)CN4[C@H](C)CN(c5ccc(C(F)(F)F)cn5)C[C@@H]4C)CC3)c2s1
• InChI: InChI=1S/C29H31F3N4O3S/c1-18-15-35(25-8-7-22(14-33-25)29(30,31)32)16-19(2)36(18)17-26(37)34-11-9-20(10-12-34)23-6-4-5-21-13-24(28(38)39-3)40-27(21)23/h4-9,13-14,18-19H,10-12,15-17H2,1-3H3/t18-,19+
• InChIKey: NLRSVOGTRWUEIB-KDURUIRLSA-N
• XLogP: 5.32
• TPSA: 65.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate (CID 53244765) is methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cccc(C3=CCN(C(=O)CN4[C@H](C)CN(c5ccc(C(F)(F)F)cn5)C[C@@H]4C)CC3)c2s1.

What is the InChIKey of methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?

The InChIKey is NLRSVOGTRWUEIB-KDURUIRLSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-18-15-35(25-8-7-22(14-33-25)29(30,31)32)16-19(2)36(18)17-26(37)34-11-9-20(10-12-34)23-6-4-5-21-13-24(28(38)39-3)40-27(21)23/h4-9,13-14,18-19H,10-12,15-17H2,1-3H3/t18-,19+.

What are the key properties of methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?

methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 572.65 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53244765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).